6-Ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid

Details

• Internal ID: 624f2a76-465b-4934-9970-e1f37ac45de5
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid
• SMILES (Canonical): CCC(C=CC(C)(CC(=O)O)O)C(C)C
• SMILES (Isomeric): CCC(C=CC(C)(CC(=O)O)O)C(C)C
• InChI: InChI=1S/C12H22O3/c1-5-10(9(2)3)6-7-12(4,15)8-11(13)14/h6-7,9-10,15H,5,8H2,1-4H3,(H,13,14)
• InChI Key: SZNQPFAEOXCITM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₃
• Molecular Weight: 214.30 g/mol
• Exact Mass: 214.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.8133	81.33%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6214	62.14%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9186	91.86%
P-glycoprotein inhibitior	-	0.9397	93.97%
P-glycoprotein substrate	-	0.9466	94.66%
CYP3A4 substrate	-	0.6430	64.30%
CYP2C9 substrate	+	0.6230	62.30%
CYP2D6 substrate	-	0.8868	88.68%
CYP3A4 inhibition	-	0.8373	83.73%
CYP2C9 inhibition	-	0.8101	81.01%
CYP2C19 inhibition	-	0.8336	83.36%
CYP2D6 inhibition	-	0.9334	93.34%
CYP1A2 inhibition	-	0.8448	84.48%
CYP2C8 inhibition	-	0.9691	96.91%
CYP inhibitory promiscuity	-	0.8925	89.25%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6554	65.54%
Eye corrosion	-	0.7200	72.00%
Eye irritation	+	0.7695	76.95%
Skin irritation	+	0.6829	68.29%
Skin corrosion	-	0.5311	53.11%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5932	59.32%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	+	0.6915	69.15%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.8275	82.75%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6793	67.93%
Acute Oral Toxicity (c)	III	0.8374	83.74%
Estrogen receptor binding	-	0.7753	77.53%
Androgen receptor binding	-	0.9225	92.25%
Thyroid receptor binding	-	0.6527	65.27%
Glucocorticoid receptor binding	-	0.7838	78.38%
Aromatase binding	-	0.6963	69.63%
PPAR gamma	-	0.8270	82.70%
Honey bee toxicity	-	0.9317	93.17%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.7704	77.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.22%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.95%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.73%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.49%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.89%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.70%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.74%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.58%	95.56%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 162954906
• LOTUS: LTS0001752
• wikiData: Q105264282